GENERAL INFO

Title: 000142408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1105.54821641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6711 6.5426 0.3840 8.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0395 -103.8818 -92.1102 1.0917 -0.2215 -0.4309

JOB |

Energies

Energy Value Units
SCF Done: -1105.54821681 Eh
Zero-point correction 0.170505 Eh
Thermal correction to Energy 0.184206 Eh
Thermal correction to Enthalpy 0.185150 Eh
Thermal correction to Gibbs Free Energy 0.129095 Eh
Sum of electronic and zero-point Energies -1105.377712 Eh
Sum of electronic and thermal Energies -1105.364011 Eh
Sum of electronic and thermal Enthalpies -1105.363067 Eh
Sum of electronic and thermal Free Energies -1105.419121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3522 6.0104 -0.0078 8.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4906 -103.4467 -92.1090 1.7560 -0.0273 -0.0396

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